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paduagroup / fftool

Tool to build force field input files for molecular simulation
MIT License
140 stars 56 forks source link

output to Amber #12

Open weilaigit opened 11 months ago

weilaigit commented 11 months ago

Is there a way for fftool to output to Amber? I tried to output to GROMACS first and then used Parmed to convert GROMACS topology to Amber but got the error that it couldn't identify the file format.

agiliopadua commented 9 months ago

Unfortunately I don't use AMBER and am not really familiar with its file formats. I don't use gromacs that much either, so this output format is not maintained very actively, unless someone reports an issue. Writing the code for a new output format should not be very complicated if you know the format well.